2-{[1-butyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-2H-indazole

• ChemBase编号: 701182
• 分子式: C17H20N8
• 平均质量: 336.3943
• 单一同位素质量: 336.18109268
• SMILES: c1(nc(nn1CCCC)Cn1ncnc1)Cn1nc2c(c1)cccc2
• Canonical SMILES: CCCCn1nc(nc1Cn1cc2c(n1)cccc2)Cn1cncn1
• InChI: InChI=1S/C17H20N8/c1-2-3-8-25-17(20-16(22-25)10-24-13-18-12-19-24)11-23-9-14-6-4-5-7-15(14)21-23/h4-7,9,12-13H,2-3,8,10-11H2,1H3
• InChIKey: NTJXJNWTBYIEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-butyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-2H-indazole
• IUPAC传统名: 2-{[2-butyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}indazole
• 别名: 2-{[1-butyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-2H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.342128
• LogD (pH = 7.4): 2.3423884
• Log P: 2.3423917
• 摩尔折射率: 129.1311 cm^3
• 极化性: 36.4899 Å^3
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.39
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 7